9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole

C43H31N3O — CID 126614346

IUPAC9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CC(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)Cc2ccc3ccc4c(c3c21)NC(c1ccccc1)O4
InChIInChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-24,26-27,33,43,46H,25H2
InChIKeyGJTPCBZCLXBVNI-UHFFFAOYSA-N
MW605.74 g/mol
LogP10.49
Rot. Bonds5

About 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole

9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole (PubChem CID 126614346) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole
PubChem CID126614346
Molecular FormulaC43H31N3O
Molecular Weight605.74 g/mol
Exact Mass605.25
IUPAC Name9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CC(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)Cc2ccc3ccc4c(c3c21)NC(c1ccccc1)O4
InChIInChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-24,26-27,33,43,46H,25H2
InChIKeyGJTPCBZCLXBVNI-UHFFFAOYSA-N
XLogP10.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045792
6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
CID 146670543
2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045940
2-(7-naphthalen-2-yl-6,7-dihydrodibenzofuran-3-yl)-4,6-diphenylpyrimidine
CID 167403198
2-[3-(5-chlorocyclohexa-2,4-dien-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129071044
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 174319615
9-[4-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-2-phenyl-1,2,6,7-tetrahydro-[1,3]oxazolo[5,4-k]phenanthridine
CID 146671918
2,4-diphenyl-6-[4-[5-(3-phenylphenyl)-9,10-dihydronaphtho[1,2-b][1]benzofuran-9-yl]phenyl]pyrimidine
CID 167113780
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
CID 145202412
9,9-dimethyl-7-[3-[4-[N-[4-[3-[4-[4-(N-[4-(2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-yl)phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-4-[2-(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-yl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine
CID 146330050
10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
CID 163834073

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole (CID 126614346) is 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole is C1=CC(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)Cc2ccc3ccc4c(c3c21)NC(c1ccccc1)O4.
What is the InChIKey of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole?
The InChIKey is GJTPCBZCLXBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-24,26-27,33,43,46H,25H2.
What are the key properties of 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole?
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole has a molecular weight of 605.74 g/mol, XLogP of 10.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 126614346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).